Contents

aiida_sssp_workflow.workflows._eos

Equation of state workflow that can use any code plugin implementing the common relax workflow.

Module Contents

Classes

_EquationOfStateWorkChain

Workflow to compute the equation of state for a given crystal structure.

Functions

validate_inputs(value, _)

Validate the entire input namespace.

validate_scale_factors(value, _)

Validate the validate_scale_factors input.

validate_scale_count(value, _)

Validate the scale_count input.

validate_scale_increment(value, _)

Validate the scale_increment input.

scale_structure(structure: aiida.orm.StructureData, scale_factor: aiida.orm.Float) → aiida.orm.StructureData

Scale the structure with the given scaling factor.

Attributes

PwBaseWorkChain

birch_murnaghan_fit

aiida_sssp_workflow.workflows._eos.PwBaseWorkChain
aiida_sssp_workflow.workflows._eos.birch_murnaghan_fit
aiida_sssp_workflow.workflows._eos.validate_inputs(value, _)

Validate the entire input namespace.

aiida_sssp_workflow.workflows._eos.validate_scale_factors(value, _)

Validate the validate_scale_factors input.

aiida_sssp_workflow.workflows._eos.validate_scale_count(value, _)

Validate the scale_count input.

aiida_sssp_workflow.workflows._eos.validate_scale_increment(value, _)

Validate the scale_increment input.

aiida_sssp_workflow.workflows._eos.scale_structure(structure: aiida.orm.StructureData, scale_factor: aiida.orm.Float) → aiida.orm.StructureData

Scale the structure with the given scaling factor.

class aiida_sssp_workflow.workflows._eos._EquationOfStateWorkChain(inputs: Optional[dict] = None, logger: Optional[logging.Logger] = None, runner: Optional[aiida.engine.runners.Runner] = None, enable_persistence: bool = True)

Bases: aiida.engine.WorkChain

Workflow to compute the equation of state for a given crystal structure.

classmethod define(cls, spec)

Define the specification of the process, including its inputs, outputs and known exit codes.

A metadata input namespace is defined, with optional ports that are not stored in the database.

get_scale_factors(self)

Return the list of scale factors.

get_sub_workchain_builder(self, scale_factor)

Return the builder for the relax workchain.

run_init(self)

Run the first sub-workchain, if this failed the whole workchain break.

run_eos(self)

Run the sub process at each scale factor to compute the structure volume and total energy.

inspect_eos(self)

Inspect all children workflows to make sure they finished successfully.